5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide

C21H22N8O6 — CID 12052865

IUPAC5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide
SMILESCN(CC(=O)Nc1cccc2c1CNC2=O)C(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C21H22N8O6/c1-28(6-12(30)27-11-4-2-3-9-10(11)5-23-19(9)33)20(34)16-14(31)15(32)21(35-16)29-8-26-13-17(22)24-7-25-18(13)29/h2-4,7-8,14-16,21,31-32H,5-6H2,1H3,(H,23,33)(H,27,30)(H2,22,24,25)
InChIKeyKUQWOTZMORILIS-UHFFFAOYSA-N
MW482.46 g/mol
LogP-1.63
Rot. Bonds5

About 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide

5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide (PubChem CID 12052865) has the molecular formula C21H22N8O6 and a molecular weight of 482.46 g/mol. Its IUPAC name is 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide
PubChem CID12052865
Molecular FormulaC21H22N8O6
Molecular Weight482.46 g/mol
Exact Mass482.17
IUPAC Name5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide
SMILESCN(CC(=O)Nc1cccc2c1CNC2=O)C(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C21H22N8O6/c1-28(6-12(30)27-11-4-2-3-9-10(11)5-23-19(9)33)20(34)16-14(31)15(32)21(35-16)29-8-26-13-17(22)24-7-25-18(13)29/h2-4,7-8,14-16,21,31-32H,5-6H2,1H3,(H,23,33)(H,27,30)(H2,22,24,25)
InChIKeyKUQWOTZMORILIS-UHFFFAOYSA-N
XLogP-1.63
TPSA197.82 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide with MolForge

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Related Compounds

N'-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide
CID 10118354
5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide
CID 12052870
2-[4-[(3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperazin-1-yl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)acetamide;dihydrate;dihydrochloride
CID 16760406
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide
CID 10167509
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 72641180
4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide
CID 20794080
N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide
CID 22981578
(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
CID 21128963
5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide
CID 91141730
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide
CID 23725110
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-piperidin-1-ylmethanone
CID 46875958

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide?
The IUPAC name of 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide (CID 12052865) is 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide.
What is the SMILES notation for 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide?
The canonical SMILES for 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide is CN(CC(=O)Nc1cccc2c1CNC2=O)C(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide?
The InChIKey is KUQWOTZMORILIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O6/c1-28(6-12(30)27-11-4-2-3-9-10(11)5-23-19(9)33)20(34)16-14(31)15(32)21(35-16)29-8-26-13-17(22)24-7-25-18(13)29/h2-4,7-8,14-16,21,31-32H,5-6H2,1H3,(H,23,33)(H,27,30)(H2,22,24,25).
What are the key properties of 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide?
5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide has a molecular weight of 482.46 g/mol, XLogP of -1.63, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[2-oxo-2-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 12052865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).